5-Cyano-6-methyl-1-(2-methylphenyl)-4-oxo-3-pyridin-1-ium-1-ylpyridine-2-thiolate
Basic information
- CAS
1268835-88-6- Standard SMILES
Cc1ccccc1-n1c(C)c(C#N)c(=O)c(-[n+]2ccccc2)c1[S-]- InChIKey
GJUIZNVCEYOZPA-UHFFFAOYSA-N- Molecular formula
- C19H15N3OS
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.09358328
Names & identifiers
- Preferred name
- 5-Cyano-6-methyl-1-(2-methylphenyl)-4-oxo-3-pyridin-1-ium-1-ylpyridine-2-thiolate
- IUPAC
- 5-cyano-6-methyl-1-(2-methylphenyl)-4-oxo-3-pyridin-1-ium-1-ylpyridine-2-thiolate
Names & synonyms
MLS001033392CHEMBL1564177DTXSID201322722HMS2692G23AKOS0344457425-cyano-6-methyl-1-(2-methylphenyl)-4-oxo-3-pyridin-1-ium-1-ylpyridine-2-thiolate1268835-88-6SMR000363895Z555164405-Cyano-6-methyl-1-(2-methylphenyl)-4-oxo-3-(pyridin-1-ium-1-yl)-1,4-dihydropyridine-2-thiolate
Database identifiers
- CAS
1268835-88-6- PubChem CID
- 4595618
- DTXSID
DTXSID201322722- ChEMBL
CHEMBL1564177
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 49 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 636
Experimental & physicochemical properties
Solubility45.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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